4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide

C25H20FN3O4S — CID 118463109

IUPAC4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
SMILESO=C(Nc1cccc(-c2ccc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1F
InChIInChI=1S/C25H20FN3O4S/c26-22-15-20(29-16-33-12-13-34(29,31)32)9-10-21(22)25(30)27-19-6-3-5-18(14-19)24-11-8-17-4-1-2-7-23(17)28-24/h1-11,14-15H,12-13,16H2,(H,27,30)
InChIKeyQKEXKSBELLGTQD-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.42
Rot. Bonds4

About 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide (PubChem CID 118463109) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
PubChem CID118463109
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
SMILESO=C(Nc1cccc(-c2ccc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1F
InChIInChI=1S/C25H20FN3O4S/c26-22-15-20(29-16-33-12-13-34(29,31)32)9-10-21(22)25(30)27-19-6-3-5-18(14-19)24-11-8-17-4-1-2-7-23(17)28-24/h1-11,14-15H,12-13,16H2,(H,27,30)
InChIKeyQKEXKSBELLGTQD-UHFFFAOYSA-N
XLogP4.42
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
CID 90129900
4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
CID 90129813
2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 118463198
2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3-isoquinolin-1-ylphenyl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 158606981
3-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
CID 46376278
2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(1,6-naphthyridin-5-yl)phenyl]benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 160703858
2-fluoro-4-(6-methyl-1,2,6-thiadiazinan-2-yl)-N-[3-(1,5-naphthyridin-2-yl)phenyl]benzamide
CID 144621471
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methyl-N-(1-methylindol-6-yl)benzamide
CID 90130247
N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
CID 118463138
N-(3-benzamido-4-chlorophenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130358
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide;2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;3-chloro-N-[2-chloro-5-[[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzoyl]amino]phenyl]benzamide;N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 160823323
2-phenyl-N-(3-quinolin-2-ylphenyl)acetamide
CID 46376277

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide?
The IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide (CID 118463109) is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide.
What is the SMILES notation for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide?
The canonical SMILES for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide is O=C(Nc1cccc(-c2ccc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1F.
What is the InChIKey of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide?
The InChIKey is QKEXKSBELLGTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c26-22-15-20(29-16-33-12-13-34(29,31)32)9-10-21(22)25(30)27-19-6-3-5-18(14-19)24-11-8-17-4-1-2-7-23(17)28-24/h1-11,14-15H,12-13,16H2,(H,27,30).
What are the key properties of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide?
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide has a molecular weight of 477.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-quinolin-2-ylphenyl)benzamide is sourced from PubChem (CID 118463109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).